Effects of point-defects on the ferroelectric response of interlayer

shifted bilayer hexagonal Boron Nitride

Miguel. A. Solis1 , Sergio A. González1 , Emilio A. Córtes Estay1 , Eric Suarez Morell1,2 and Juan M. Florez1,∗
1 Grupo de Simulaciones, Departamento de Física, Universidad Técnica Federico Santa María, Valparaíso 2390123, Chile
2 Departamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, España
† These authors contributed equally to this work.

∗ Corresponding author: juanmanuel.florez@usm.cl.

1 Abstract
2 The abstract should be written for people who may not read the entire paper, so it must stand on its own. The impression it makes usually
3 determines whether the reader will go on to read the article, so the abstract must be engaging, clear, and concise. In addition, the abstract may
4 be the only part of the article that is indexed in databases, so it must accurately reflect the content of the article. A well-written abstract is the
5 most effective way to reach intended readers, leading to more robust search, retrieval, and usage of the article.
6 Please see additional guidelines notes on preparing your abstract below.

7 Keywords: Keyword; Keyword2; Keyword3

1 Introduction systems. Our findings not only confirm the significant influence 33

of these defects on the ferroelectric properties of the material 34

2 Recent advancements in material science have highlighted the but also open new avenues for the exploration of advanced 35

3 growing importance of two-dimensional (2D) materials in the technological applications, including the design of electronic 36

4 evolution of electronic technology. Within this realm, hexagonal and memory devices based on ferroelectricity. 37

5 boron nitride (h-BN) emerges as a standout material, thanks to 38

6 its layered structure and hexagonal network composed of boron This work presents a crucial step towards understanding 39

7 (B) and nitrogen (N) atoms. Interest in this material has been and manipulating the ferroelectric and magnetoelectric proper- 40

8 further bolstered by the discovery of ferroelectric properties in ties in two-dimensional materials, offering new perspectives for 41

9 h-BN monolayers and multilayer structures. innovation in the field of nanoelectronics and material science. 42

10

11 Previous work, such as that by Cortés Estay, Florez, and Materials and methods 43
12 Suárez Morell, has demonstrated how manipulating layers in
13 trilayer h-BN can induce and modify the electrical polarization Manuscripts submitted to GENETICS should contain a clear 44

14 of the system, thus offering significant potential for applications description of the experimental design in sufficient detail so that 45

15 in nanoelectronics. This study focused on analyzing the ferro- the experimental analysis could be repeated by another scientist. 46

16 electric response in trilayer and bilayer h-BN configurations, If the level of detail necessary to explain the protocol goes be- 47

17 with a special emphasis on how interlayer rotations and shifts yond two paragraphs, give a short description in the main body 48

18 affect charge transfer and, consequently, polarization. of the paper and prepare a detailed description for supporting 49

19
information. For example, details would include indicating how 50

20 Building on this line of research, our current study delves many individuals were used, and if applicable how individuals 51

21 into analyzing the effects of point defects, such as boron and or groups were combined for analysis. If working with mutants 52

22 nitrogen vacancies and atomic substitutions, on the ferroelectric indicate how many independent mutants were isolated. If work- 53

23 response of interlayer shifted bilayer h-BN structures. This ing with populations indicate how samples were collected and 54

24 approach allows us to further explore how these point defects whether they were random with respect to the target population. 55

25 can influence the ferroelectric and magnetoelectric properties of

26 these systems, and how atomic-level modifications can be used Statistical analysis 56

27 to adjust and enhance the electrical properties of 2D materials. Indicate what statistical analysis has been performed; not just 57

28 the name of the software and options selected, but the method 58

29 With a focus on first-principles methods and supported and model applied. In the case of many genes being examined 59

30 by contemporary polarization theory, this study provides a simultaneously, or many phenotypes, a multiple comparison 60

31 detailed insight into how the presence of point defects alters correction should be used to control the type I error rate, or a 61

32 charge transfer dynamics and polarization in bilayer h-BN rationale for not applying a correction must be provided. The 62
 2 Journal Template on Overleaf
Figure 1 Top view of a two-layer BA unit cell in (a), where a
modification has been made to the structure by replacing a
boron atom with a nitrogen atom, indicated with a circle. The
shaded parallelogram shows the area swept by the movement
of the upper layer to calculate the energy barriers and polar-
ization at each position. The calculations were carried out
considering this specific substitution. In (b) and (c), the energy
barriers and out-of-plane polarization maps are presented for
different positions of the upper layer, starting from a BA site.
In each graph, the horizontal axis corresponds to the [100]
direction and the vertical axis to the [110]. Density plots are ob-
tained from interpolation over a 16 × 16 grid. The high symme-
try points AA, AB, and BA are marked, taking into account the
impact of the boron to nitrogen substitution at these points.
1 type of correction applied should be clearly stated. It should
2 also be clear whether the p-values reported are raw, or after
3 correction. Corrected p-values are often appropriate, but raw
4 p-values should be available in the supporting materials so that
5 others may perform their own corrections. In large scale data
6 exploration studies (e.g. genome wide expression studies) a
7 clear and complete description of the replication structure must
8 be provided.
9 Results and discussion
10 The results and discussion should not be repetitive and give
11 a factual presentation of the data with all tables and figures
12 referenced. The discussion should not summarize the results
13 but provide an interpretation of the results, and should clearly
14 delineate between the findings of the particular study and the
15 possible impact of those findings in a larger context. Authors are
16 encouraged to cite recent work relevant to their interpretations.
17 Present and discuss results only once, not in both the Results
18 and Discussion sections. It is acceptable to combine results and
19 discussion in order to be succinct.
20 Additional guidelines
21 Numbers
22 In the text, write out numbers nine or less except as part of a date,
23 a fraction or decimal, a percentage, or a unit of measurement.
Figure 2 Top view of a two-layer BA unit cell in (a), where a
modification has been made to the structure by replacing a
nitrogen atom with a boron atom, indicated with a circle. The
shaded parallelogram shows the area swept by the movement
of the upper layer to calculate the energy barriers and polar-
ization at each position. The calculations were carried out
considering this specific substitution. In (b) and (c), the energy
barriers and out-of-plane polarization maps are presented for
different positions of the upper layer, starting from a BA site.
In each graph, the horizontal axis corresponds to the [100]
direction and the vertical axis to the [110]. Density plots are ob-
tained from interpolation over a 16 × 16 grid. The high symme-
try points AA, AB, and BA are marked, taking into account the
impact of the nitrogen to boron substitution at these points.
Use Arabic numbers for those larger than nine, except as the first 24
word of a sentence; however, try to avoid starting a sentence 25
with such a number. 26
Units 27
Use abbreviations of the customary units of measurement only 28
when they are preceded by a number: "3 min" but "several 29
minutes". Write "percent" as one word, except when used with 30
a number: "several percent" but "75%." To indicate temperature 31
in centigrade, use ° (for example, 37°); include a letter after 32
the degree symbol only when some other scale is intended (for 33
example, 45°K). 34
Nomenclature and italicization 35
Italicize names of organisms even when when the species is 36
not indicated. Italicize the first three letters of the names of 37
restriction enzyme cleavage sites, as in HindIII. Write the names 38
of strains in roman except when incorporating specific genotypic 39
designations. Italicize genotype names and symbols, including 40
all components of alleles, but not when the name of a gene is the 41
same as the name of an enzyme. Do not use "+" to indicate wild 42
type. Carefully distinguish between genotype (italicized) and 43
phenotype (not italicized) in both the writing and the symbolism. 44
 FirstAuthorLastname et al. 3

Sample table 26

Table 1 shows an example table. Avoid shading, color type, 27

line drawings, graphics, or other illustrations within tables. Use 28

tables for data only; present drawings, graphics, and illustrations 29

as separate figures. Histograms should not be used to present 30

data that can be captured easily in text or small tables, as they 31

take up much more space. 32

Tables numbers are given in Arabic numerals. Tables should 33

not be numbered 1A, 1B, etc., but if necessary, interior parts of 34

the table can be labeled A, B, etc. for easy reference in the text. 35

Sample equation 36

Let X1 , X2 , . . . , Xn be a sequence of independent and identically

distributed random variables with E[ Xi ] = µ and Var[ Xi ] =
σ2 < ∞, and let

n
X1 + X2 + · · · + X n 1
Sn =
n
=
n ∑ Xi (1)
i

denote their mean.

√ Then as n approaches infinity, the ran- 37

dom variables n(Sn − µ) converge in distribution to a normal 38

Figure 3 posicion BA para sustitucion de boro N (0, σ2 ). 39

1 Cross references Data availability 40

2 Use the \nameref command with the \label command to insert The inclusion of a Data Availability Statement is a requirement 41

3 cross-references to section headings. For example, a \label has for articles published in GENETICS. Data Availability State- 42

4 been defined in the section Materials and methods. ments provide a standardized format for readers to understand 43

the availability of data underlying the research results described 44

5 In-text citations in the article. The statement may refer to original data generated 45

in the course of the study or to third-party data analyzed in the 46

6 Add citations using the \citep{} command, for example (Ne- article. The statement should describe and provide means of 47

7 her and Hallatschek 2013) or for multiple citations, (Neher and access, where possible, by linking to the data or providing the 48

8 Hallatschek 2013; Rödelsperger et al. 2014; Falush et al. 2016) required unique identifier. 49

For example: Strains and plasmids are available upon request. 50

9 Examples of article components File S1 contains detailed descriptions of all supplemental files. 51

File S2 contains SNP ID numbers and locations. File S3 contains 52

10 The sections below show examples of different header levels, genotypes for each individual. Sequence data are available at 53
11 which you can use in the primary sections of the manuscript GenBank and the accession numbers are listed in File S3. Gene 54
12 (Results, Discussion, etc.) to organize your content. expression data are available at GEO with the accession number: 55

GDS1234. Code used to generate the simulated data can be 56

13 First level section header found at https://figshare.org/record/123456. 57

14 Use this level to group two or more closely related headings in a

15 long article. Acknowledgments 58

Acknowledgments should be included here. 59

16 Second level section header
17 Second level section text.
Funding 60

18 Third level section header: Third level section text. These head- Funding, including Funder Names and Grant numbers should 61
19 ings may be numbered, but only when the numbers must be be included here. 62
20 cited in the text.

Conflicts of interest 63
21 Figures and tables
Please either state that you have no conflicts of interest, or list 64
22 Figures and Tables should be labelled and referenced in the
relevant information here. This would cover any situations 65
23 standard way using the \label{} and \ref{} commands.
that might raise any questions of bias in your work and in 66

your article’s conclusions, implications, or opinions. Please 67

24 Sample figure see https://academic.oup.com/journals/pages/authors/authors_faqs/ 68

25 Figure ?? shows an example figure. conflicts_of_interest. 69

 4 Journal Template on Overleaf

1 Literature cited
2 Falush D, van Dorp L, Lawson D. 2016. A tutorial on how (not) to
3 over-interpret STRUCTURE/ADMIXTURE bar plots. bioRxiv.
4 http://www.biorxiv.org/content/early/2016/07/28/066431.
5 Neher RA, Hallatschek O. 2013. Genealogies of rapidly adapting
6 populations. Proc Natl Acad Sci. 110:437–442.
7 Rödelsperger C, Neher RA, Weller AM, Eberhardt G, Witte H,
8 Mayer WE, Dieterich C, Sommer RJ. 2014. Characterization of
9 genetic diversity in the nematode pristionchus pacificus from
10 population-scale resequencing data. Genetics. 196:1153–1165.
 FirstAuthorLastname et al. 5

Table 1 Students and their grades

Student Gradea Rank Notes
Alice 82% 1 Performed very well.
Bob 65% 3 Not up to his usual standard.
Charlie 73% 2 A good attempt.
a
This is an example of a footnote in a table. Lowercase, superscript italic letters (a, b, c, etc.) are used by default. You can also use *, **, and *** to indicate conventional levels
of statistical significance, explained below the table.